3-dibenzothiophen-3-yl-1-azabicyclo[2.2.2]octan-3-ol

C19H19NOS — CID 139688679

IUPAC3-dibenzothiophen-3-yl-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(c2ccc3c(c2)sc2ccccc23)CN2CCC1CC2
InChIInChI=1S/C19H19NOS/c21-19(12-20-9-7-13(19)8-10-20)14-5-6-16-15-3-1-2-4-17(15)22-18(16)11-14/h1-6,11,13,21H,7-10,12H2
InChIKeyLXNQVGONBHTRTC-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.97
Rot. Bonds1

About 3-dibenzothiophen-3-yl-1-azabicyclo[2.2.2]octan-3-ol

3-dibenzothiophen-3-yl-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 139688679) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-dibenzothiophen-3-yl-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-dibenzothiophen-3-yl-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID139688679
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC Name3-dibenzothiophen-3-yl-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(c2ccc3c(c2)sc2ccccc23)CN2CCC1CC2
InChIInChI=1S/C19H19NOS/c21-19(12-20-9-7-13(19)8-10-20)14-5-6-16-15-3-1-2-4-17(15)22-18(16)11-14/h1-6,11,13,21H,7-10,12H2
InChIKeyLXNQVGONBHTRTC-UHFFFAOYSA-N
XLogP3.97
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dibenzothiophene;methane
CID 162233710
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CID 58568199
3-iododibenzothiophene
CID 86150547
bis(dibenzothiophene);ethane
CID 143921746
8,9-diiodo-5,15,25-trithiaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2,4(12),6,8,10,13,17,19,21,23,26-dodecaene
CID 166787448
3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene
CID 89273646
[3-(hydroxymethyl)dibenzothiophen-2-yl]methanol
CID 135080491
dibenzothiophene;formaldehyde
CID 20556925
(2-dibenzothiophen-3-ylphenyl)boronic acid
CID 142752826
N-[4-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine
CID 155421602
7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiole
CID 169030116
N-[4-[1-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-phenyldibenzothiophen-3-amine
CID 168810346

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-3-yl-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-dibenzothiophen-3-yl-1-azabicyclo[2.2.2]octan-3-ol (CID 139688679) is 3-dibenzothiophen-3-yl-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-dibenzothiophen-3-yl-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-dibenzothiophen-3-yl-1-azabicyclo[2.2.2]octan-3-ol is OC1(c2ccc3c(c2)sc2ccccc23)CN2CCC1CC2.
What is the InChIKey of 3-dibenzothiophen-3-yl-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is LXNQVGONBHTRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NOS/c21-19(12-20-9-7-13(19)8-10-20)14-5-6-16-15-3-1-2-4-17(15)22-18(16)11-14/h1-6,11,13,21H,7-10,12H2.
What are the key properties of 3-dibenzothiophen-3-yl-1-azabicyclo[2.2.2]octan-3-ol?
3-dibenzothiophen-3-yl-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 309.43 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-3-yl-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 139688679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).